N-(4-butylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide

C27H28ClF3N4O3S — CID 53257952

IUPACN-(4-butylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)c2)cc1
InChIInChI=1S/C27H28ClF3N4O3S/c1-2-3-5-19-8-10-22(11-9-19)33-39(37,38)23-7-4-6-20(16-23)26(36)35-14-12-34(13-15-35)25-24(28)17-21(18-32-25)27(29,30)31/h4,6-11,16-18,33H,2-3,5,12-15H2,1H3
InChIKeyYGQUTZPEIQUZSA-UHFFFAOYSA-N
MW581.06 g/mol
LogP5.86
Rot. Bonds8

About N-(4-butylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide

N-(4-butylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 53257952) has the molecular formula C27H28ClF3N4O3S and a molecular weight of 581.06 g/mol. Its IUPAC name is N-(4-butylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide
PubChem CID53257952
Molecular FormulaC27H28ClF3N4O3S
Molecular Weight581.06 g/mol
Exact Mass580.15
IUPAC NameN-(4-butylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)c2)cc1
InChIInChI=1S/C27H28ClF3N4O3S/c1-2-3-5-19-8-10-22(11-9-19)33-39(37,38)23-7-4-6-20(16-23)26(36)35-14-12-34(13-15-35)25-24(28)17-21(18-32-25)27(29,30)31/h4,6-11,16-18,33H,2-3,5,12-15H2,1H3
InChIKeyYGQUTZPEIQUZSA-UHFFFAOYSA-N
XLogP5.86
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.06
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(4-butylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide (CID 53257952) is N-(4-butylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(4-butylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(4-butylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide is CCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)c2)cc1.
What is the InChIKey of N-(4-butylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is YGQUTZPEIQUZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N4O3S/c1-2-3-5-19-8-10-22(11-9-19)33-39(37,38)23-7-4-6-20(16-23)26(36)35-14-12-34(13-15-35)25-24(28)17-21(18-32-25)27(29,30)31/h4,6-11,16-18,33H,2-3,5,12-15H2,1H3.
What are the key properties of N-(4-butylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide?
N-(4-butylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 581.06 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 53257952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).